[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate

C37H41F4N5O3 — CID 175195796

IUPAC[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCC(C)(C)C1CC(OC(N)=O)CCN1c1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C37H41F4N5O3/c1-36(2,3)30-20-26(49-35(42)47)16-17-45(30)31-15-13-25(22-43-31)33(28(21-37(39,40)41)23-9-5-4-6-10-23)24-12-14-29-27(19-24)34(38)44-46(29)32-11-7-8-18-48-32/h4-6,9-10,12-15,19,22,26,30,32H,7-8,11,16-18,20-21H2,1-3H3,(H2,42,47)
InChIKeyDBWGSLLESBWIAC-UHFFFAOYSA-N
MW679.76 g/mol
LogP8.66
Rot. Bonds7

About [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate

[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 175195796) has the molecular formula C37H41F4N5O3 and a molecular weight of 679.76 g/mol. Its IUPAC name is [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate
PubChem CID175195796
Molecular FormulaC37H41F4N5O3
Molecular Weight679.76 g/mol
Exact Mass679.31
IUPAC Name[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCC(C)(C)C1CC(OC(N)=O)CCN1c1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C37H41F4N5O3/c1-36(2,3)30-20-26(49-35(42)47)16-17-45(30)31-15-13-25(22-43-31)33(28(21-37(39,40)41)23-9-5-4-6-10-23)24-12-14-29-27(19-24)34(38)44-46(29)32-11-7-8-18-48-32/h4-6,9-10,12-15,19,22,26,30,32H,7-8,11,16-18,20-21H2,1-3H3,(H2,42,47)
InChIKeyDBWGSLLESBWIAC-UHFFFAOYSA-N
XLogP8.66
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The IUPAC name of [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate (CID 175195796) is [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The canonical SMILES for [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate is CC(C)(C)C1CC(OC(N)=O)CCN1c1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The InChIKey is DBWGSLLESBWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N5O3/c1-36(2,3)30-20-26(49-35(42)47)16-17-45(30)31-15-13-25(22-43-31)33(28(21-37(39,40)41)23-9-5-4-6-10-23)24-12-14-29-27(19-24)34(38)44-46(29)32-11-7-8-18-48-32/h4-6,9-10,12-15,19,22,26,30,32H,7-8,11,16-18,20-21H2,1-3H3,(H2,42,47).
What are the key properties of [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate?
[2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 679.76 g/mol, XLogP of 8.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175195796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).